CID 3007442

Chembl28047

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O

SMILES

COC1=C(C=C(C=C1)Cl)C(=C)N2C=CN=C2

InChI

InChI=1S/C12H11ClN2O/c1-9(15-6-5-14-8-15)11-7-10(13)3-4-12(11)16-2/h3-8H,1H2,2H3

InChIKey

LWBJLVRIXOMHDF-UHFFFAOYSA-N

Compound name

1-[1-(5-chloro-2-methoxyphenyl)ethenyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.05598 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.06326	149.8
[M+Na]+	257.04520	159.7
[M-H]-	233.04870	154.1
[M+NH4]+	252.08980	167.6
[M+K]+	273.01914	154.8
[M+H-H2O]+	217.05324	142.0
[M+HCOO]-	279.05418	167.6
[M+CH3COO]-	293.06983	189.3
[M+Na-2H]-	255.03065	153.1
[M]+	234.05543	152.7
[M]-	234.05653	152.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.